Translational and rotational invariance: *TROINV

 

Directives affecting the use of translational and rotational invariance   appear in the *TROINV section.

.COMPAR  

Use translational and rotational   symmetry and check the molecular Hessian against the Hessian obtained without use of translational and rotational invariance. This is default in a calculation of vibrational circular dichroism (VCD)  .

.GD  

Obsolete keyword. Do not use.

.NOROT  

Obsolete keyword. Do not use.

.PRINT  

READ (LUCMD,*) IPRINT

Set print level for the setting up and use of translational and rotational invariance. Read one more line containing print level. Default value is the value of IPRDEF from the general input module.

.RD  

Obsolete keyword. Do not use.

.SKIP  

Skip the setting up and use of translational and rotational invariance  .

.STOP  

Stop the entire calculation after the setup of translational and rotational invariance  . Mainly for debugging purposes.

.THRESH  

READ (LUCMD,*) THRESH

Threshold defining linear dependence among supposedly independent coordinates. Read one more line specifying value. Default is 0.1.